5-[(2R)-1-[(2-hydroxy-4-methylphenyl)methyl]piperidin-2-yl]-11-propanoyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C25H31N5O3 — CID 98079995

IUPAC5-[(2R)-1-[(2-hydroxy-4-methylphenyl)methyl]piperidin-2-yl]-11-propanoyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCCC(=O)N1CCc2nc3cc([C@H]4CCCCN4Cc4ccc(C)cc4O)[nH]n3c(=O)c2C1
InChIInChI=1S/C25H31N5O3/c1-3-24(32)29-11-9-19-18(15-29)25(33)30-23(26-19)13-20(27-30)21-6-4-5-10-28(21)14-17-8-7-16(2)12-22(17)31/h7-8,12-13,21,27,31H,3-6,9-11,14-15H2,1-2H3/t21-/m1/s1
InChIKeyBGOZMLSMXUSKJU-OAQYLSRUSA-N
MW449.56 g/mol
LogP3.06
Rot. Bonds4

About 5-[(2R)-1-[(2-hydroxy-4-methylphenyl)methyl]piperidin-2-yl]-11-propanoyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

5-[(2R)-1-[(2-hydroxy-4-methylphenyl)methyl]piperidin-2-yl]-11-propanoyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 98079995) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 5-[(2R)-1-[(2-hydroxy-4-methylphenyl)methyl]piperidin-2-yl]-11-propanoyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name5-[(2R)-1-[(2-hydroxy-4-methylphenyl)methyl]piperidin-2-yl]-11-propanoyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID98079995
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name5-[(2R)-1-[(2-hydroxy-4-methylphenyl)methyl]piperidin-2-yl]-11-propanoyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCCC(=O)N1CCc2nc3cc([C@H]4CCCCN4Cc4ccc(C)cc4O)[nH]n3c(=O)c2C1
InChIInChI=1S/C25H31N5O3/c1-3-24(32)29-11-9-19-18(15-29)25(33)30-23(26-19)13-20(27-30)21-6-4-5-10-28(21)14-17-8-7-16(2)12-22(17)31/h7-8,12-13,21,27,31H,3-6,9-11,14-15H2,1-2H3/t21-/m1/s1
InChIKeyBGOZMLSMXUSKJU-OAQYLSRUSA-N
XLogP3.06
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-1-[(2-hydroxy-4-methylphenyl)methyl]piperidin-2-yl]-11-propanoyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 5-[(2R)-1-[(2-hydroxy-4-methylphenyl)methyl]piperidin-2-yl]-11-propanoyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 98079995) is 5-[(2R)-1-[(2-hydroxy-4-methylphenyl)methyl]piperidin-2-yl]-11-propanoyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 5-[(2R)-1-[(2-hydroxy-4-methylphenyl)methyl]piperidin-2-yl]-11-propanoyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 5-[(2R)-1-[(2-hydroxy-4-methylphenyl)methyl]piperidin-2-yl]-11-propanoyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is CCC(=O)N1CCc2nc3cc([C@H]4CCCCN4Cc4ccc(C)cc4O)[nH]n3c(=O)c2C1.
What is the InChIKey of 5-[(2R)-1-[(2-hydroxy-4-methylphenyl)methyl]piperidin-2-yl]-11-propanoyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is BGOZMLSMXUSKJU-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-3-24(32)29-11-9-19-18(15-29)25(33)30-23(26-19)13-20(27-30)21-6-4-5-10-28(21)14-17-8-7-16(2)12-22(17)31/h7-8,12-13,21,27,31H,3-6,9-11,14-15H2,1-2H3/t21-/m1/s1.
What are the key properties of 5-[(2R)-1-[(2-hydroxy-4-methylphenyl)methyl]piperidin-2-yl]-11-propanoyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
5-[(2R)-1-[(2-hydroxy-4-methylphenyl)methyl]piperidin-2-yl]-11-propanoyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 449.56 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-1-[(2-hydroxy-4-methylphenyl)methyl]piperidin-2-yl]-11-propanoyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 98079995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).